(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C18H21NO5S2 — CID 8765732

IUPAC(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C18H21NO5S2/c1-13-4-3-5-14(2)18(13)24-16(20)12-15-6-7-17(25-15)26(21,22)19-8-10-23-11-9-19/h3-7H,8-12H2,1-2H3
InChIKeyPNXAZHKUALNFCZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.53
Rot. Bonds5

About (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 8765732) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID8765732
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C18H21NO5S2/c1-13-4-3-5-14(2)18(13)24-16(20)12-15-6-7-17(25-15)26(21,22)19-8-10-23-11-9-19/h3-7H,8-12H2,1-2H3
InChIKeyPNXAZHKUALNFCZ-UHFFFAOYSA-N
XLogP2.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 8765732) is (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is Cc1cccc(C)c1OC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is PNXAZHKUALNFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-13-4-3-5-14(2)18(13)24-16(20)12-15-6-7-17(25-15)26(21,22)19-8-10-23-11-9-19/h3-7H,8-12H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 395.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 8765732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).